寄生虫与医学昆虫学报
寄生蟲與醫學昆蟲學報
기생충여의학곤충학보
ACTA PARASITOLOGICA ET MEDICA ENTOMOLOGICA SINICA
2013年
3期
170-177
,共8页
韩招久%李丙军%姜志宽%廖圣良%王宗德%谭伟龙%陆年宏%郑卫青%郑剑%贾德胜
韓招久%李丙軍%薑誌寬%廖聖良%王宗德%譚偉龍%陸年宏%鄭衛青%鄭劍%賈德勝
한초구%리병군%강지관%료골량%왕종덕%담위룡%륙년굉%정위청%정검%가덕성
德国小蠊%萜类化合物%驱避活性%定量构效关系
德國小蠊%萜類化閤物%驅避活性%定量構效關繫
덕국소렴%첩류화합물%구피활성%정량구효관계
Blattella germanica%Terpenoid%Repellent activity%Quantitative structure-activity relationship
本研究测试了26个松节油基萜类化合物对德国小蠊的驱避活性，并分析了定量构效关系。20个化合物表现出不同程度的正向驱避活性，其中薄荷醇的驱避活性最高，驱避率为69.8％。利用Gaussian软件构建和优化26个化合物结构，再利用AMPAC和CODESSA软件计算化合物的结构描述符；启发式方法对描述符进行筛选及驱避化合物结构描述符与驱避率之间的定量构效关系模型的建立，获得R2为0.7923的最优模型，即驱避率（％） Y＝269.13＋15.36X1-77.16X2＋0.83X3＋1.38X4＋0.83X5＋2.58X6。该模型显示，影响萜类德国小蠊驱避活性的最主要的6个描述符X1、 X2、 X3、 X4、 X5、 X6分别为氢原子最大原子态能、原子表面带正电部分区域相对于总带电区域的比例分数、分子总偶极的杂化成分、碳原子最大原子态能、原子表面带负电部分区域相对于总带电区域的比例分数、 Onsager-Kirkwood溶解能的图像。
本研究測試瞭26箇鬆節油基萜類化閤物對德國小蠊的驅避活性，併分析瞭定量構效關繫。20箇化閤物錶現齣不同程度的正嚮驅避活性，其中薄荷醇的驅避活性最高，驅避率為69.8％。利用Gaussian軟件構建和優化26箇化閤物結構，再利用AMPAC和CODESSA軟件計算化閤物的結構描述符；啟髮式方法對描述符進行篩選及驅避化閤物結構描述符與驅避率之間的定量構效關繫模型的建立，穫得R2為0.7923的最優模型，即驅避率（％） Y＝269.13＋15.36X1-77.16X2＋0.83X3＋1.38X4＋0.83X5＋2.58X6。該模型顯示，影響萜類德國小蠊驅避活性的最主要的6箇描述符X1、 X2、 X3、 X4、 X5、 X6分彆為氫原子最大原子態能、原子錶麵帶正電部分區域相對于總帶電區域的比例分數、分子總偶極的雜化成分、碳原子最大原子態能、原子錶麵帶負電部分區域相對于總帶電區域的比例分數、 Onsager-Kirkwood溶解能的圖像。
본연구측시료26개송절유기첩류화합물대덕국소렴적구피활성，병분석료정량구효관계。20개화합물표현출불동정도적정향구피활성，기중박하순적구피활성최고，구피솔위69.8％。이용Gaussian연건구건화우화26개화합물결구，재이용AMPAC화CODESSA연건계산화합물적결구묘술부；계발식방법대묘술부진행사선급구피화합물결구묘술부여구피솔지간적정량구효관계모형적건립，획득R2위0.7923적최우모형，즉구피솔（％） Y＝269.13＋15.36X1-77.16X2＋0.83X3＋1.38X4＋0.83X5＋2.58X6。해모형현시，영향첩류덕국소렴구피활성적최주요적6개묘술부X1、 X2、 X3、 X4、 X5、 X6분별위경원자최대원자태능、원자표면대정전부분구역상대우총대전구역적비례분수、분자총우겁적잡화성분、탄원자최대원자태능、원자표면대부전부분구역상대우총대전구역적비례분수、 Onsager-Kirkwood용해능적도상。
The repellent activity of α-pinene, β-pinene, and twenty four terpenoids derived from α-pinene or β-pinene against Germen cockroaches, Blattella germanica, were tested with dipped filter paper.Twenty of the tested compounds showed positive repellent activity at the concentration of 20 mg/mL.Menthol held the most powerful activity with the repellent rate of 68.9%, demonstrating its promising prospect in cockroach control.Three-dimensional structure of twenty-six terpenoid compounds were built and optimized by GAUSSIAN software.Descriptors for those structures were calculated from AMPAC and CODESSA software.Descriptors screening and the quantitative structure-activity relationship ( QSAR) building were carried out by applying heuristic approach in CODESSA software.The optimal model with correlation coefficient R2 of 0.7923 was obtained.The model, i.e.Repellent rate (%) Y=269.13+15.36X1 -77.16X2 +0.83X3+1.38X4 +0.83X5 +2.58X6, shows that six principal activity-affecting parameters X1, X2, X3, X4, X5 and X6 were Max atomic state energy for a H atom, FPSA-3 Fractional PPSA (PPSA-3/TMSA), Tot hybridization comp.of the molecular dipole, Max atomic state energy for a C atom, ESP-FNSA-2 Fractional PNSA ( PNSA-2/TMSA) and Image of the Onsager-Kirkwood solvation energy respectively.
